CID 16130666

Quinoxapeptin c

Structural Information

Molecular Formula
C58H72N16O20
SMILES
CC(C)([C@H]1C(=O)OC[C@H](C(=O)N2[C@@H]([C@H](CC=N2)O)C(=O)NCC(=O)N(CC(=O)N([C@H](C(=O)OC[C@H](C(=O)N3[C@@H]([C@H](CC=N3)O)C(=O)NCC(=O)N(CC(=O)N1C)C)NC(=O)C4=CN=C5C=C(C=CC5=N4)OC)C(C)(C)O)C)C)NC(=O)C6=CN=C7C=C(C=CC7=N6)OC)O
InChI
InChI=1S/C58H72N16O20/c1-57(2,89)47-55(87)93-27-37(67-49(81)35-21-59-33-19-29(91-9)11-13-31(33)65-35)53(85)73-45(39(75)15-17-63-73)51(83)62-24-42(78)70(6)26-44(80)72(8)48(58(3,4)90)56(88)94-28-38(68-50(82)36-22-60-34-20-30(92-10)12-14-32(34)66-36)54(86)74-46(40(76)16-18-64-74)52(84)61-23-41(77)69(5)25-43(79)71(47)7/h11-14,17-22,37-40,45-48,75-76,89-90H,15-16,23-28H2,1-10H3,(H,61,84)(H,62,83)(H,67,81)(H,68,82)/t37-,38-,39+,40+,45+,46+,47-,48-/m1/s1
InChIKey
OPNLOSZUUMBURM-DNMQBYPFSA-N
Compound name
N-[(3R,7S,16S,17S,23R,27S,36S,37S)-17,37-dihydroxy-7,27-bis(2-hydroxypropan-2-yl)-23-[(6-methoxyquinoxaline-2-carbonyl)amino]-8,11,28,31-tetramethyl-2,6,9,12,15,22,26,29,32,35-decaoxo-5,25-dioxa-1,8,11,14,20,21,28,31,34,40-decazatricyclo[34.4.0.016,21]tetraconta-19,39-dien-3-yl]-6-methoxyquinoxaline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

35
Patents

1312.5109 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.5182 294.9
[M+Na]+ 1335.5001 298.0
[M-H]- 1311.5036 280.5
[M+NH4]+ 1330.5447 290.4
[M+K]+ 1351.4741 269.7
[M+H-H2O]+ 1295.5082 270.1
[M+HCOO]- 1357.5091 290.8
[M+CH3COO]- 1371.5248 292.7
[M+Na-2H]- 1333.4856 292.1
[M]+ 1312.5104 302.3
[M]- 1312.5114 302.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.